lactofen_CONF101_gas

Title:	lactofen_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363479
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF101_gas
Cl	-0.787827	1.594448	-2.648659
F	-5.787202	1.882610	1.066197
F	-5.676606	1.029286	-0.907295
F	-5.044860	-0.118506	0.799337
O	2.614742	-2.030538	-0.180934
O	0.201447	3.070952	-0.292803
O	0.124592	-2.773024	-0.560234
O	1.551852	-1.578745	1.742868
O	0.391149	-4.640289	0.655515
O	4.782381	-0.856196	1.156363
O	5.821933	0.447920	-0.190026
N	4.830230	0.068114	0.380677
C	2.369780	0.203288	0.408199
C	2.335730	-3.425927	-0.061779
C	1.287563	2.273796	-0.149029
C	3.595169	0.797548	0.145040
C	1.212835	0.953346	0.269865
C	2.518383	2.856151	-0.429483
C	2.165802	-1.233169	0.775005
C	-1.049183	2.554402	-0.147841
C	3.671416	2.115708	-0.278672
C	-3.651678	1.636085	0.115868
C	3.169344	-4.118218	0.997048
C	-1.654427	1.863303	-1.192949
C	-1.744165	2.768201	1.030160
C	0.838492	-3.684170	0.091336
C	-2.954939	1.406579	-1.061625
C	-3.044336	2.313790	1.164043
C	-5.048696	1.109530	0.267449
C	-1.301785	-2.848329	-0.477864
C	-1.828939	-2.191230	0.779492
H	2.617500	-3.817534	-1.044161
H	0.260696	0.487389	0.485977
H	2.564486	3.886630	-0.753671
H	4.632695	2.566263	-0.478400
H	4.221791	-3.877405	0.854283
H	3.053925	-5.196240	0.902218
H	2.878006	-3.835674	2.005176
H	-1.262809	3.305419	1.836264
H	-3.411804	0.884505	-1.890874
H	-3.575091	2.497721	2.087462
H	-1.629944	-3.886802	-0.542441
H	-1.656250	-2.325121	-1.365761
H	-1.486999	-2.704562	1.676222
H	-2.918785	-2.212736	0.772292
H	-1.521227	-1.147276	0.844156

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.715334
F2	C29	1.334557
F3	C29	1.334441
F4	C29	1.338279
O5	C19	1.323315
O5	C14	1.427990
O6	C20	1.360850
O6	C15	1.354908
O7	C30	1.430737
O7	C26	1.328301
O8	C19	1.197128
O9	C26	1.196903
O10	N12	1.207612
O11	N12	1.205583
N12	C16	1.453607
C13	C16	1.387075
C13	C17	1.385729
C13	C19	1.496517
C14	H32	1.094452
C14	C26	1.527041
C14	C23	1.515023
C15	C17	1.387316
C15	C18	1.390219
C16	C21	1.386684
C17	H33	1.081845
C18	C21	1.378581
C18	H34	1.081254
C20	C24	1.391470
C20	C25	1.384340
C21	H35	1.080254
C22	C29	1.500632
C22	C28	1.388099
C22	C27	1.387302
C23	H37	1.088322
C23	H36	1.089044
C23	H38	1.086753
C24	C27	1.384621
C25	C28	1.383784
C25	H39	1.081716
C27	H40	1.081176
C28	H41	1.080849
C30	C31	1.513478
C30	H43	1.089841
C30	H42	1.091002
C31	H46	1.090279
C31	H44	1.088374
C31	H45	1.090082

Total SCF energy

	Value	Units
Total Energy	-2074.23883166	Eh
Nuclear Repulsion	3446.30723844	Eh
Electronic Energy	-5520.54607010	Eh
One Electron Energy	-9705.04096332	Eh
Two Electron Energy	4184.49489322	Eh
Potential Energy	-4141.85055103	Eh
Kinetic Energy	2067.61171937	Eh
Virial Ratio	2.00320520
Dispersion correction	-0.027953360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.48027	-20.36484	-0.88457
y	-19.83340	21.35618	1.52278
z	7.77437	-8.47280	-0.69844
μ [Debye]			4.81545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23883166	Eh
Final Single Point Energy	-2074.26678502
Nuclear Repulsion	3446.30723844	Eh
Dispersion correction	-0.027953360	Eh

Report data

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